methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate

C16H21NO3 — CID 76880000

IUPACmethyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H21NO3/c1-12(2)17(11-16(19)20-4)15(18)10-9-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3
InChIKeyLHALOXXELWNDSD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate

methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate (PubChem CID 76880000) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
PubChem CID76880000
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C(C)C
InChIInChI=1S/C16H21NO3/c1-12(2)17(11-16(19)20-4)15(18)10-9-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3
InChIKeyLHALOXXELWNDSD-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 54942022
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405
methyl 2-[3-(4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 60779371
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate (CID 76880000) is methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate?
The InChIKey is LHALOXXELWNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)17(11-16(19)20-4)15(18)10-9-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate?
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 76880000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).